title: Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs.
abstract: We present an ab initio study of the vibrational properties of cytosine and guanine in the Watson-Crick and Hoogsteen base pair configurations. The results are obtained by using two different implementations of the DFT method. We assign the vibrational frequencies to cytosine or to guanine using the vibrational density of states. Next, we investigate the importance of anharmonic corrections for the vibrational modes. In particular, the unusual anharmonic effect of the H(+) vibration in the case of the Hoogsteen base pair configuration is discussed.
authors.affiliation: Molecular and Biomolecular Physics Department, National Institute for Research and Development of Isotopic and Molecular Technologies, Donath Street, No. 65-103, 400293 Cluj-Napoca, Romania.
authors.forename: Attila
authors.initials: A
authors.lastname: Bende
authors.forename: Diana
authors.initials: D
authors.lastname: Bogdan
authors.forename: Cristina M
authors.initials: CM
authors.lastname: Muntean
authors.forename: Cristian
authors.initials: C
authors.lastname: Morari
mesh_terms: D020029:Base Pairing; D001703:Biophysics; D003198:Computer Simulation; D003596:Cytosine / Q000737:chemistry* / Q000378:metabolism; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D006147:Guanine / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D013816:Thermodynamics; D014732:Vibration
chemical_list: D006147:Guanine; D003596:Cytosine; D004247:DNA